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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSnF6 by Materials Project

BaSnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent SnF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (2.98 Å) Ba–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSnF4 by Materials Project

BaSnF4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.68 Å) and two longer (2.72 Å) Ba–F bond lengths. Sn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.51 Å) and six longer (2.61 Å) Sn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Sn2+ atom to form a mixture of edge and corner-sharing FBa3Sn tetrahedra. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing FBaSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSnF4 by Materials Project

BaSnF4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaSnF4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.18 Å. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are one shorter (2.11 Å) and four longer (2.31 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗